[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate

C24H42N2O9 — CID 11432062

About [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate

[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate (PubChem CID 11432062) has the molecular formula C24H42N2O9 and a molecular weight of 502.61 g/mol. Its IUPAC name is [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate.

Molecular Properties

• Compound Name: [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate
• PubChem CID: 11432062
• Molecular Formula: C24H42N2O9
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.29
• IUPAC Name: [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate
• SMILES: CCCCCOC(=O)O[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC1
• InChI: InChI=1S/C24H42N2O9/c1-6-7-8-13-34-23(32)35-15-9-10-16(21(30)25-14-15)26-22(31)20(33-5)19(29)18(28)17(27)11-12-24(2,3)4/h11-12,15-20,27-29H,6-10,13-14H2,1-5H3,(H,25,30)(H,26,31)/b12-11+/t15-,16+,17-,18+,19-,20-/m1/s1
• InChIKey: GSXFRQCDXATQTD-OUPDEDJASA-N
• XLogP: 0.79
• TPSA: 163.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate?

The IUPAC name of [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate (CID 11432062) is [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate.

What is the SMILES notation for [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate?

The canonical SMILES for [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate is CCCCCOC(=O)O[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC1.

What is the InChIKey of [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate?

The InChIKey is GSXFRQCDXATQTD-OUPDEDJASA-N. The full InChI is InChI=1S/C24H42N2O9/c1-6-7-8-13-34-23(32)35-15-9-10-16(21(30)25-14-15)26-22(31)20(33-5)19(29)18(28)17(27)11-12-24(2,3)4/h11-12,15-20,27-29H,6-10,13-14H2,1-5H3,(H,25,30)(H,26,31)/b12-11+/t15-,16+,17-,18+,19-,20-/m1/s1.

What are the key properties of [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate?

[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate has a molecular weight of 502.61 g/mol, XLogP of 0.79, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate is sourced from PubChem (CID 11432062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).